3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C13H11ClN4O — CID 130431011

IUPAC3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(Cl)cc1-c1n[nH]c2c1CN(C#N)C2
InChIInChI=1S/C13H11ClN4O/c1-19-12-3-2-8(14)4-9(12)13-10-5-18(7-15)6-11(10)16-17-13/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyBZWOJEOAZFFQEL-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.54
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431011) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431011
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(Cl)cc1-c1n[nH]c2c1CN(C#N)C2
InChIInChI=1S/C13H11ClN4O/c1-19-12-3-2-8(14)4-9(12)13-10-5-18(7-15)6-11(10)16-17-13/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyBZWOJEOAZFFQEL-UHFFFAOYSA-N
XLogP2.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

US11306096, Example 48
CID 130431085
US11306096, Example 44
CID 130431120
US11306096, Example 67
CID 130430960
US11306096, Example 64
CID 130431037
3-[2-Chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 166652299
US11306096, Example 25
CID 130431046
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 43777163
3-(5-chloro-2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 91872242
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 56790694
2-[4-chloro-2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetonitrile
CID 72121337
3-(4-Methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 83849113
N'-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 86303062

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431011) is 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is COc1ccc(Cl)cc1-c1n[nH]c2c1CN(C#N)C2.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is BZWOJEOAZFFQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-19-12-3-2-8(14)4-9(12)13-10-5-18(7-15)6-11(10)16-17-13/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).